GENERAL INFO

Title: 000007458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 I 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.104856562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 -1.4205 1.5747 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3349 -151.3235 -148.5483 21.5544 11.1279 -1.7546

JOB |

Energies

Energy Value Units
SCF Done: -902.104777186 Eh
Zero-point correction 0.435807 Eh
Thermal correction to Energy 0.461025 Eh
Thermal correction to Enthalpy 0.461969 Eh
Thermal correction to Gibbs Free Energy 0.373630 Eh
Sum of electronic and zero-point Energies -901.668971 Eh
Sum of electronic and thermal Energies -901.643752 Eh
Sum of electronic and thermal Enthalpies -901.642808 Eh
Sum of electronic and thermal Free Energies -901.731147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5377 1.3107 1.4476 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5541 -142.6918 -148.9761 17.0198 -14.9677 1.0176

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